Molecule card · MolClass #452
LOPAC 00910
LOPAC 00910: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acidCompound induced Neuronal Stem Cell Differentiation · compound_name3448892P.falciparum Sensitivity · compound_name
- MolClass ID
- 452
- InChIKey
- DIGWWZCEDODOMZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)c(CC(O)=O)c(C)n3(Cc2ccc(F)cc2)
- Standard InChI
- InChI=1S/C19H18FNO3/c1-12-16(10-19(22)23)17-9-15(24-2)7-8-18(17)21(12)11-13-3-5-14(20)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)Cn2ccc3ccccc32
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.883
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 96.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 89.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 50.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 62.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 64.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 87.2%
- Applicability domain
- In domain
- Scaffold similarity
- 62.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.3%
- Applicability domain
- In domain
- Scaffold similarity
- 71.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 467
P.falciparum Sensitivity
Dataset #8 · 3448892